Information card for entry 4087465

Structure parameters

• Formula: C24 H41 B7 Ir N3
• Calculated formula: C24 H41 B7 Ir N3
• SMILES: [Ir]123([CH]45[BH]678[BH]9%10%11[BH]246[BH]239[C]31([CH]14[BH]%1023[BH]7%111[BH]584)c1ccccc1)(C#[N]C(C)(C)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C
• Title of publication: Syntheses, Structural Characterizations, and Reactivity Studies of Half-Sandwich Cobalt, Rhodium, and Iridium Metallatricarbadecaboranyl Complexes
• Authors of publication: Berkeley, Emily R.; Perez-Gavilan, Ariane; Carroll, Patrick J.; Sneddon, Larry G.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1396
• a: 10.8239 ± 0.0002 Å
• b: 19.4299 ± 0.0004 Å
• c: 14.8809 ± 0.0003 Å
• α: 90°
• β: 92.985 ± 0.001°
• γ: 90°
• Cell volume: 3125.32 ± 0.11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0192
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.0423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No